(3aR,6aR)-3-(4-ethoxyphenyl)-1-[(3-fluorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one

C20H21FN2O4S — CID 7246084

IUPAC(3aR,6aR)-3-(4-ethoxyphenyl)-1-[(3-fluorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
SMILESCCOc1ccc(N2C(=O)N(Cc3cccc(F)c3)[C@H]3CS(=O)(=O)C[C@@H]32)cc1
InChIInChI=1S/C20H21FN2O4S/c1-2-27-17-8-6-16(7-9-17)23-19-13-28(25,26)12-18(19)22(20(23)24)11-14-4-3-5-15(21)10-14/h3-10,18-19H,2,11-13H2,1H3/t18-,19-/m0/s1
InChIKeyUBEMQTJMMYQFPZ-OALUTQOASA-N
MW404.46 g/mol
LogP2.83
Rot. Bonds5

About (3aR,6aR)-3-(4-ethoxyphenyl)-1-[(3-fluorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one

(3aR,6aR)-3-(4-ethoxyphenyl)-1-[(3-fluorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one (PubChem CID 7246084) has the molecular formula C20H21FN2O4S and a molecular weight of 404.46 g/mol. Its IUPAC name is (3aR,6aR)-3-(4-ethoxyphenyl)-1-[(3-fluorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one.

Molecular Properties

Compound Name(3aR,6aR)-3-(4-ethoxyphenyl)-1-[(3-fluorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
PubChem CID7246084
Molecular FormulaC20H21FN2O4S
Molecular Weight404.46 g/mol
Exact Mass404.12
IUPAC Name(3aR,6aR)-3-(4-ethoxyphenyl)-1-[(3-fluorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
SMILESCCOc1ccc(N2C(=O)N(Cc3cccc(F)c3)[C@H]3CS(=O)(=O)C[C@@H]32)cc1
InChIInChI=1S/C20H21FN2O4S/c1-2-27-17-8-6-16(7-9-17)23-19-13-28(25,26)12-18(19)22(20(23)24)11-14-4-3-5-15(21)10-14/h3-10,18-19H,2,11-13H2,1H3/t18-,19-/m0/s1
InChIKeyUBEMQTJMMYQFPZ-OALUTQOASA-N
XLogP2.83
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'biotin_analogue', 'substructure': 'N/A'}

Analyze (3aR,6aR)-3-(4-ethoxyphenyl)-1-[(3-fluorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-3-(4-ethoxyphenyl)-1-[(3-fluorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
The IUPAC name of (3aR,6aR)-3-(4-ethoxyphenyl)-1-[(3-fluorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one (CID 7246084) is (3aR,6aR)-3-(4-ethoxyphenyl)-1-[(3-fluorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one.
What is the SMILES notation for (3aR,6aR)-3-(4-ethoxyphenyl)-1-[(3-fluorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
The canonical SMILES for (3aR,6aR)-3-(4-ethoxyphenyl)-1-[(3-fluorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one is CCOc1ccc(N2C(=O)N(Cc3cccc(F)c3)[C@H]3CS(=O)(=O)C[C@@H]32)cc1.
What is the InChIKey of (3aR,6aR)-3-(4-ethoxyphenyl)-1-[(3-fluorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
The InChIKey is UBEMQTJMMYQFPZ-OALUTQOASA-N. The full InChI is InChI=1S/C20H21FN2O4S/c1-2-27-17-8-6-16(7-9-17)23-19-13-28(25,26)12-18(19)22(20(23)24)11-14-4-3-5-15(21)10-14/h3-10,18-19H,2,11-13H2,1H3/t18-,19-/m0/s1.
What are the key properties of (3aR,6aR)-3-(4-ethoxyphenyl)-1-[(3-fluorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?
(3aR,6aR)-3-(4-ethoxyphenyl)-1-[(3-fluorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one has a molecular weight of 404.46 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-3-(4-ethoxyphenyl)-1-[(3-fluorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one is sourced from PubChem (CID 7246084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).